This large data set was reduced to three representative and computationally tractable samples denoted as S, M, and L, containing 9994, 99 977, and 999 794 products, respectively. a freely accessible database concept that currently holds 21 million virtual products originating from a small library of building blocks and a collection of robust organic reactions. It is currently the world's largest TCM database, and contains 170'000 compounds, with 3D mol2 and 2D cdx files, which passed ADMET filters.
Chemdoodle ucsd free#
Free small molecular database on traditional Chinese medicine, for virtual screening. Allows similar compounds search (2D and 3D). Database of chemical compounds maintained by the National Center for Biotechnology Information (NCBI), along with bioassays results. sequence, structure, and pathway) information. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. Bioinformatics and cheminformatics resource combining detailed drug (i.e.
Provided by the Department of Pharmaceutical Sciences of the University of Modena and Reggio Emilia. It has single and multi conformer databases prepared for HTVS in different formats like Phase, Catalyst, Unity and SDF. Free suite of multiconformational molecular databases for High-Throughput Virtual Screening. Includes the conversion of chemical names to chemical structures, the generation of SMILES and InChI strings as well as the prediction of many physicochemical parameters. Collection of chemical compunds maintained by the Royal Society of Chemistry.
Chemdoodle ucsd series#
Includes interactions and functional effects of small molecules binding to their macromolecular targets, and series of drug discovery databases.
A new version of ZINC database including 100+ million purchasable compounds in ready-to-dock, 3D formats, provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF). Curated collection of commercially available chemical compounds, with 3D coordinates, provided by the Shoichet Laboratory in the Department of Pharmaceutical Chemistry at the University of California, San Francisco (UCSF).
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